3,3'-Bis(4''-hydroxyanigorufone)
PubChem CID: 136703905
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| Compound Synonyms | DTXSID301156958, 3,3'-Bis(4''-hydroxyanigorufone), 3,3'-Bis[2-hydroxy-9-(4-hydroxyphenyl)-1H-phenalen-1-one], 2,2'-Dihydroxy-9,9'-bis(4-hydroxyphenyl)-[3,3'-bi-1H-phenalene]-1,1'-dione, 2,2a(2)-Dihydroxy-4,4a(2)-bis(4-hydroxyphenyl)[1,1a(2)-biphenalene]-3,3a(2)-dione, 190372-82-8 |
|---|---|
| Topological Polar Surface Area | 115.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1120.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-hydroxy-3-[2-hydroxy-4-(4-hydroxyphenyl)-3-oxophenalen-1-yl]-9-(4-hydroxyphenyl)phenalen-1-one |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 7.4 |
| Is Pains | False |
| Molecular Formula | C38H22O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QDYVWJODKPDRFG-UHFFFAOYSA-N |
| Fcsp3 | 0.0 |
| Rotatable Bond Count | 3.0 |
| Compound Name | 3,3'-Bis(4''-hydroxyanigorufone) |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 574.142 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 574.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 574.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.41722741818182 |
| Inchi | InChI=1S/C38H22O6/c39-23-13-7-19(8-14-23)25-17-11-21-3-1-5-27-29(21)31(25)35(41)37(43)33(27)34-28-6-2-4-22-12-18-26(20-9-15-24(40)16-10-20)32(30(22)28)36(42)38(34)44/h1-18,39-40,43-44H |
| Smiles | C1=CC2=C3C(=C1)C(=C(C(=O)C3=C(C=C2)C4=CC=C(C=C4)O)O)C5=C(C(=O)C6=C(C=CC7=C6C5=CC=C7)C8=CC=C(C=C8)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Andrographis Viscosula (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Chenopodium Formosanum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Senna Spectabilis (Plant) Rel Props:Source_db:cmaup_ingredients